ID: ALA4588591

Max Phase: Preclinical

Molecular Formula: C62H90N16O21S2

Molecular Weight: 1459.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2

Standard InChI:  InChI=1S/C62H90N16O21S2/c1-5-29(3)48-58(95)72-40-28-101-100-27-39(73-59(96)49(30(4)80)74-46(84)25-65-50(87)36(23-44(63)82)69-56(93)41-10-7-19-76(41)61(98)37(24-45(64)83)70-55(40)92)54(91)68-35(22-31-13-15-32(81)16-14-31)52(89)66-33(6-2)51(88)71-38(26-79)53(90)67-34(17-18-47(85)86)60(97)78-21-9-12-43(78)62(99)77-20-8-11-42(77)57(94)75-48/h13-16,29-30,33-43,48-49,79-81H,5-12,17-28H2,1-4H3,(H2,63,82)(H2,64,83)(H,65,87)(H,66,89)(H,67,90)(H,68,91)(H,69,93)(H,70,92)(H,71,88)(H,72,95)(H,73,96)(H,74,84)(H,75,94)(H,85,86)/t29-,30+,33?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48-,49-/m0/s1

Standard InChI Key:  RDGBZESFLGIDBQ-YDAIJILDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1459.63

Molecular Weight (Monoisotopic): 1458.5908

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Tian S, Swedberg JE, Li CY, Craik DJ, de Veer SJ..  (2019)  Iterative Optimization of the Cyclic Peptide SFTI-1 Yields Potent Inhibitors of Neutrophil Proteinase 3.,  10  (8): [PMID:31413811] [10.1021/acsmedchemlett.9b00253]

Source

Source(1):

• Scientific Literature